(3R,4S)-4-(4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase编号: 557282
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCN(CC1)[C@H]1COC[C@@H]1O)n1cccn1
• InChI: InChI=1S/C19H25FN4O2/c20-16-3-4-17(24-8-1-5-21-24)15(11-16)12-22-6-2-7-23(10-9-22)18-13-26-14-19(18)25/h1,3-5,8,11,18-19,25H,2,6-7,9-10,12-14H2/t18-,19-/m0/s1
• InChIKey: DFYDJTFCPMEKRF-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-(4-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-1,4-diazepan-1-yl}tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7946352
• LogD (pH = 7.4): -0.01817853
• Log P: 1.261174
• 摩尔折射率: 98.8015 cm^3
• 极化性: 38.383743 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.21
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4